ChemSpider 2D Image | T-226296 | C26H27FN2O

T-226296

  • Molecular FormulaC26H27FN2O
  • Average mass402.504 Da
  • Monoisotopic mass402.210754 Da
  • ChemSpider ID8041534

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[1,1'-Biphenyl]-4-carboxamide, N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-2-naphthalenyl]-4'-fluoro- [ACD/Index Name]
N-{6-[(Diméthylamino)méthyl]-5,6,7,8-tétrahydro-2-naphtalényl}-4'-fluoro-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-{6-[(Dimethylamino)methyl]-5,6,7,8-tetrahydro-2-naphthalenyl}-4'-fluoro-4-biphenylcarboxamide [ACD/IUPAC Name]
N-{6-[(Dimethylamino)methyl]-5,6,7,8-tetrahydro-2-naphthalinyl}-4'-fluor-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-{6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl}-4'-fluorobiphenyl-4-carboxamide
T-226296
[1,1'-Biphenyl]-4-carboxamide, N-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydro-2-naphthalenyl]-4'-fluoro-, (-)-
331758-35-1 [RN]
4'-fluoro-biphenyl-4-carboxylic acid (6-dimethylaminomethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-amide
4''-Fluoro-biphenyl-4-carboxylic acid (6-dimethylaminomethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-amide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 485.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.5±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 119.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 4.15
ACD/KOC (pH 5.5): 13.19
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 46.53
ACD/KOC (pH 7.4): 147.92
Polar Surface Area: 32 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 346.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-012  (Modified Grain method)
    Subcooled liquid VP: 5.92E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03123
       log Kow used: 5.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.358E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -10.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2492
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5937  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2200
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2444
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.89E-008 Pa (5.92E-010 mm Hg)
  Log Koa (Koawin est  ): 16.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38 
       Octanol/air (Koa) model:  5.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.8943 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.861 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.545E+006
      Log Koc:  6.406 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.786 (BCF = 6116)
       log Kow used: 5.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+009  hours   (6.398E+007 days)
    Half-Life from Model Lake : 1.675E+010  hours   (6.979E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.27  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.51  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00138         0.767        1000       
   Water     1.58            4.32e+003    1000       
   Soil      59.4            8.64e+003    1000       
   Sediment  39              3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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